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IBS-ZINC00499407

 MMsINC code: MMs01740458
Type: Ionized
Formula: C16H24NO3+
SMILES:   O1CCCOc2c1cc(cc2)C(O)C[NH+]1CCCCC1
InChI:   InChI=1/C16H23NO3/c18-14(12-17-7-2-1-3-8-17)13-5-6-15-16(11-13)20-10-4-9-19-15/h5-6,11,14,18H,1-4,7-10,12H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -2.23492  SlogP: 1.0456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055575  Sterimol/B1: 2.89567  Sterimol/B2: 3.19523  Sterimol/B3: 4.22484
  Sterimol/B4: 5.52288  Sterimol/L: 16.5465 
 
 Surface and Volume Properties
  Accessible surface: 531.025  Positive charged surface: 432.129  Negative charged surface: 98.896  Volume: 282.5
  Hydrophobic surface: 461.667  Hydrophilic surface: 69.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01740457
IBS-ZINC00499407